Decahydroisoquinoline - ≥96%(GC), mixture of cis- and trans- , CAS No.6329-61-9

CAS: 6329-61-9 Cat. No.: D136449 Formula: C₉H₁₇N Molecular Weight: 139.24 EC Number: 228-702-4

GRADE & PURITY ≥96%(GC), mixture of cis- and trans-

Synonyms

DTXSID80902755 | AM20070504 | EN300-21116 | Isoquinoline, decahydro- | AKOS009031130 | NSC43479 | NSC-43479 | decahydroisochinolin | NSC 43479 | D5067 | Sulpheimide | (1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5'

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Spectroscopic investigations of charge-transfer complexes of perhydroisoquinoline with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone, p-chloranil and 7,7′,8,8′-tetracyanoquinodimethane has been reported.

Specifications

Synonyms

DTXSID80902755 | AM20070504 | EN300-21116 | Isoquinoline, decahydro- | AKOS009031130 | NSC43479 | NSC-43479 | decahydroisochinolin | NSC 43479 | D5067 | Sulpheimide | (1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5'

Specifications & Purity

≥96%(GC), mixture of cis- and trans-

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

Pubchem Sid

488187083

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187083

Canonical Smiles

C1CCC2CNCCC2C1

IUPAC Name

1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

InChIKey

NENLYAQPNATJSU-UHFFFAOYSA-N

INCHI

1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2

Isomeric SMILES

C1CCC2CNCCC2C1

WGK Germany

3

Molecular Weight

139.24

Reaxy-Rn

103788

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=103788&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive
• x_refractive_index: 1.4904
• x_flash_point_drop_fahrenheit: 174.2 °F
• x_flash_point_drop_centigrade: 79°C
• x_boil_point_char: 211-214 °C
• Molecular Weight: 139.240 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 139.136 Da
• Monoisotopic Mass: 139.136 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 111.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥96% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6329-61-9, the molecular formula is C9H17N, and the molecular weight is 139.24 g/mol. InChIKey NENLYAQPNATJSU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.